M-Chem : a Modular Software Package for Molecular Simulation that Spans Scientific Domains
We present a new software package called M-Chem that is designed from scratch in C++ and parallelized on shared-memory multi-core architectures to facilitate efficient molecular simulations. Currently, M-Chem is a fast molecular dynamics (MD) engine that supports the evaluation of energies and force...
Ausführliche Beschreibung
Bibliographische Detailangaben
| Veröffentlicht in: | Molecular physics. - 1993. - 121(2023), 9-10 vom: 14.
|
|---|
| 1. Verfasser: |
Witek, Jagna
(VerfasserIn) |
|---|
| Weitere Verfasser: |
Heindel, Joseph P,
Guan, Xingyi,
Leven, Itai,
Hao, Hongxia,
Naullage, Pavithra,
LaCour, Allen,
Sami, Selim,
Menger, M F S J,
Cofer-Shabica, D Vale,
Berquist, Eric,
Faraji, Shirin,
Epifanovsky, Evgeny,
Head-Gordon, Teresa |
|---|
| Format: | Online-Aufsatz
|
|---|
| Sprache: | English |
|---|
| Veröffentlicht: |
2023
|
|---|
| Zugriff auf das übergeordnete Werk: | Molecular physics
|
|---|
| Schlagworte: | Journal Article |
|---|